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MMsINC code: MMs01740626

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C1N(\N=C\c2ccc(N(C)C)cc2)C(=Nc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C20H19N5O/c1-13-22-18-16-6-4-5-7-17(16)23-19(18)20(26)25(13)21-12-14-8-10-15(11-9-14)24(2)3/h4-12,23H,1-3H3/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.532 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -4.47019	SlogP: 3.7737	Reactive groups: 0

Topological Properties
Globularity: 0.03125	Sterimol/B1: 2.25249	Sterimol/B2: 2.83121	Sterimol/B3: 4.00793
Sterimol/B4: 7.11613	Sterimol/L: 20.046

Surface and Volume Properties
Accessible surface: 622.33	Positive charged surface: 406.704	Negative charged surface: 210.298	Volume: 334.625
Hydrophobic surface: 528.247	Hydrophilic surface: 94.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.